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All results from a given calculation for AlO (Aluminum monoxide)

using model chemistry: BLYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-313.553227
Energy at 298.15K-313.553247
HF Energy-313.553227
Nuclear repulsion energy34.018000
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at BLYP/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1079 998 5.32      

Unscaled Zero Point Vibrational Energy (zpe) 539.4 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 499.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at BLYP/STO-3G
B
0.64140

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.616
O2 0.000 0.000 -1.001

Atom - Atom Distances (Å)
  Al1 O2
Al11.6178
O21.6178

picture of Aluminum monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.372      
2 O -0.372      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.345 2.345
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.232 0.000 0.000
y 0.000 -12.232 0.000
z 0.000 0.000 -14.233
Traceless
 xyz
x 1.000 0.000 0.000
y 0.000 1.000 0.000
z 0.000 0.000 -2.001
Polar
3z2-r2-4.002
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.628 0.000 0.000
y 0.000 1.628 0.000
z 0.000 0.000 2.896


<r2> (average value of r2) Å2
<r2> 21.018
(<r2>)1/2 4.585